element(s): ['Co', 'Fe'] AFLOW prototype label: A5B11_tP16_123_aef_bcdr Parameter names: ['a', 'c/a', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8237', '1.0293284', '0.24731855', '0.24663768'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.24731855 0.24731855 0.24663768]] spacegroup = 123 cell = [[5.8237, 0, 0], [0, 5.8237, 0], [0, 0, 5.9945]] ========================================= Step Time Energy fmax BFGS: 0 15:53:46 -27.287279 1.097534 BFGS: 1 15:53:49 -27.339145 1.080390 BFGS: 2 15:53:51 -27.496846 1.021987 BFGS: 3 15:53:53 -27.642677 0.957787 BFGS: 4 15:53:55 -27.775993 0.887505 BFGS: 5 15:53:56 -27.896225 0.810927 BFGS: 6 15:53:58 -28.002904 0.727874 BFGS: 7 15:54:00 -28.095646 0.638171 BFGS: 8 15:54:00 -28.174149 0.541690 BFGS: 9 15:54:01 -28.238179 0.438356 BFGS: 10 15:54:02 -28.287572 0.328159 BFGS: 11 15:54:03 -28.322242 0.211214 BFGS: 12 15:54:04 -28.342253 0.181303 BFGS: 13 15:54:05 -28.348591 0.129610 BFGS: 14 15:54:06 -28.351632 0.124761 BFGS: 15 15:54:06 -28.354278 0.108697 BFGS: 16 15:54:08 -28.354675 0.093713 BFGS: 17 15:54:09 -28.355035 0.081981 BFGS: 18 15:54:09 -28.355950 0.071043 BFGS: 19 15:54:10 -28.358557 0.110458 BFGS: 20 15:54:11 -28.362048 0.143942 BFGS: 21 15:54:13 -28.366053 0.173088 BFGS: 22 15:54:14 -28.370269 0.200936 BFGS: 23 15:54:15 -28.374227 0.229405 BFGS: 24 15:54:17 -28.377583 0.259648 BFGS: 25 15:54:19 -28.387516 0.277796 BFGS: 26 15:54:20 -28.398458 0.293823 BFGS: 27 15:54:21 -28.420500 0.230879 BFGS: 28 15:54:23 -28.445893 0.185386 BFGS: 29 15:54:24 -28.469963 0.183824 BFGS: 30 15:54:25 -28.493580 0.245460 BFGS: 31 15:54:26 -28.515750 0.300708 BFGS: 32 15:54:27 -28.537310 0.352269 BFGS: 33 15:54:28 -28.558611 0.401698 BFGS: 34 15:54:29 -28.579786 0.449829 BFGS: 35 15:54:30 -28.600874 0.497051 BFGS: 36 15:54:31 -28.621878 0.543533 BFGS: 37 15:54:32 -28.642783 0.589340 BFGS: 38 15:54:32 -28.663561 0.634489 BFGS: 39 15:54:33 -28.684184 0.678966 BFGS: 40 15:54:34 -28.704613 0.722740 BFGS: 41 15:54:35 -28.724813 0.765761 BFGS: 42 15:54:35 -28.744743 0.807972 BFGS: 43 15:54:36 -28.764363 0.849301 BFGS: 44 15:54:36 -28.783637 0.889668 BFGS: 45 15:54:37 -28.802530 0.928982 BFGS: 46 15:54:38 -28.821012 0.967142 BFGS: 47 15:54:38 -28.839058 1.004036 BFGS: 48 15:54:39 -28.856654 1.039540 BFGS: 49 15:54:39 -28.873794 1.073517 BFGS: 50 15:54:41 -28.890486 1.105820 BFGS: 51 15:54:42 -28.906754 1.136268 BFGS: 52 15:54:44 -28.922636 1.164649 BFGS: 53 15:54:45 -28.938194 1.190771 BFGS: 54 15:54:46 -28.953508 1.214413 BFGS: 55 15:54:47 -28.968681 1.235331 BFGS: 56 15:54:49 -28.983839 1.253292 BFGS: 57 15:54:50 -28.999125 1.268078 BFGS: 58 15:54:51 -29.014700 1.279479 BFGS: 59 15:54:52 -29.030738 1.287298 BFGS: 60 15:54:53 -29.047412 1.291356 BFGS: 61 15:54:54 -29.064895 1.291501 BFGS: 62 15:54:55 -29.083352 1.287637 BFGS: 63 15:54:56 -29.102931 1.279787 BFGS: 64 15:54:57 -29.123758 1.267924 BFGS: 65 15:54:58 -29.145938 1.252036 BFGS: 66 15:54:59 -29.169549 1.232141 BFGS: 67 15:54:59 -29.194650 1.208274 BFGS: 68 15:55:00 -29.221272 1.180492 BFGS: 69 15:55:01 -29.249424 1.148866 BFGS: 70 15:55:01 -29.279086 1.113480 BFGS: 71 15:55:02 -29.310211 1.074433 BFGS: 72 15:55:03 -29.342711 1.031840 BFGS: 73 15:55:04 -29.376465 0.985828 BFGS: 74 15:55:05 -29.411304 0.936546 BFGS: 75 15:55:06 -29.447017 0.884153 BFGS: 76 15:55:07 -29.483340 0.828828 BFGS: 77 15:55:08 -29.519957 0.770765 BFGS: 78 15:55:09 -29.556501 0.718415 BFGS: 79 15:55:10 -29.592554 0.669965 BFGS: 80 15:55:10 -29.627652 0.617055 BFGS: 81 15:55:11 -29.661294 0.559833 BFGS: 82 15:55:12 -29.692945 0.498455 BFGS: 83 15:55:13 -29.722043 0.433039 BFGS: 84 15:55:13 -29.748002 0.363634 BFGS: 85 15:55:14 -29.770204 0.290142 BFGS: 86 15:55:15 -29.787981 0.212202 BFGS: 87 15:55:15 -29.800551 0.128663 BFGS: 88 15:55:16 -29.806734 0.035146 BFGS: 89 15:55:17 -29.807105 0.012022 BFGS: 90 15:55:17 -29.807235 0.010886 BFGS: 91 15:55:17 -29.807369 0.005571 BFGS: 92 15:55:18 -29.807387 0.001805 BFGS: 93 15:55:19 -29.807388 0.000822 BFGS: 94 15:55:19 -29.807388 0.000515 BFGS: 95 15:55:20 -29.807388 0.000195 BFGS: 96 15:55:20 -29.807388 0.000055 BFGS: 97 15:55:21 -29.807388 0.000007 BFGS: 98 15:55:22 -29.807388 0.000001 BFGS: 99 15:55:23 -29.807388 0.000000 BFGS: 100 15:55:24 -29.807388 0.000000 Minimization converged after 100 steps. Maximum force component: 8.874918944819415e-11 eV/Angstrom Maximum stress component: 9.523222585862012e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0. 0.5 0. ] [0.5 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.24971021 0.24971021 0.24953621] [0.75028979 0.75028979 0.24953621] [0.75028979 0.24971021 0.24953621] [0.24971021 0.75028979 0.24953621] [0.75028979 0.24971021 0.75046379] [0.24971021 0.75028979 0.75046379] [0.24971021 0.24971021 0.75046379] [0.75028979 0.75028979 0.75046379]] cellpar = Cell([[5.014950601106868, 1.5802933524173784e-36, 2.3891808520536264e-31], [-3.178918195214709e-39, 5.014950601106876, -6.621904262632372e-18], [-3.486112904286921e-32, -3.632959027564559e-18, 7.0899348315595505]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.87491894e-11 8.87491894e-11 3.89599410e-12] [-8.87491894e-11 -8.87491894e-11 3.89599410e-12] [-8.87491894e-11 8.87491894e-11 3.89599410e-12] [ 8.87491894e-11 -8.87491894e-11 3.89599410e-12] [-8.87491894e-11 8.87491894e-11 -3.89599410e-12] [ 8.87491894e-11 -8.87491894e-11 -3.89599410e-12] [ 8.87491894e-11 8.87491894e-11 -3.89599410e-12] [-8.87491894e-11 -8.87491894e-11 -3.89599410e-12]] stress = [-5.15963564e-12 -5.15963564e-12 9.52322259e-12 4.34889140e-27 3.46666245e-34 1.79161659e-49] energy per atom = -1.8629617737974375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0